#22 · Metabolomics

Computational methods track atom provenance and assign metabolite stereoisomer identity

The common thread is computational handling of small-molecule chemical structure. A saturation-based framework enumerates atom provenance and isotopomer labelings across chemical reaction networks using powerset-monad Kleisli morphisms, while StereoMapper assigns metabolite relationships from structure with RDKit and Open Babel, explicitly accounting for stereochemistry and benchmarking against control sets. What is new across these methodological preprints is formal enumeration of isotopomer labelings alongside stereochemistry-aware identity assignment evaluated against controls. BGCat addresses a related but distinct problem, classifying biosynthetic gene cluster products into fine-grained NPClassifier-based structural classes with a protein language model and deep neural network, extending structural concern to genomically encoded products.